REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2agh_1_C DATA FIRST_RESID 839 DATA SEQUENCE SDDGNILPSD IMDFVLKNTP SMQALGESPE S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 839 S HA 0.000 4.471 4.470 0.001 0.000 0.327 839 S C 0.000 174.601 174.600 0.001 0.000 1.055 839 S CA 0.000 58.201 58.200 0.001 0.000 1.107 839 S CB 0.000 63.200 63.200 0.001 0.000 0.593 840 D N -0.600 119.801 120.400 0.001 0.000 2.652 840 D HA 0.449 5.090 4.640 0.001 0.000 0.285 840 D C -1.934 174.367 176.300 0.002 0.000 1.173 840 D CA -0.404 53.597 54.000 0.002 0.000 0.981 840 D CB 1.910 42.711 40.800 0.002 0.000 1.440 840 D HN 0.407 8.778 8.370 0.001 0.000 0.485 841 D N -0.432 119.969 120.400 0.002 0.000 2.692 841 D HA 0.036 4.677 4.640 0.002 0.000 0.290 841 D C -0.360 175.941 176.300 0.003 0.000 1.455 841 D CA -0.238 53.763 54.000 0.002 0.000 0.796 841 D CB 0.101 40.902 40.800 0.002 0.000 1.131 841 D HN 0.122 8.493 8.370 0.002 0.000 0.467 842 G N -0.389 108.412 108.800 0.003 0.000 2.614 842 G HA2 -0.172 3.791 3.960 0.003 0.000 0.239 842 G HA3 -0.172 3.790 3.960 0.003 0.000 0.239 842 G C -0.425 174.478 174.900 0.004 0.000 1.240 842 G CA -0.069 45.033 45.100 0.003 0.000 0.842 842 G HN -0.325 8.312 8.290 0.003 -0.346 0.584 843 N N 1.427 120.130 118.700 0.005 0.000 2.444 843 N HA -0.018 4.726 4.740 0.006 0.000 0.255 843 N C -0.748 174.766 175.510 0.007 0.000 1.255 843 N CA 0.340 53.394 53.050 0.006 0.000 0.933 843 N CB 0.624 39.115 38.487 0.007 0.000 1.143 843 N HN -0.020 8.363 8.380 0.005 0.000 0.453 844 I N 2.150 122.725 120.570 0.008 0.000 4.526 844 I HA 0.120 4.295 4.170 0.009 0.000 0.330 844 I C -0.838 175.287 176.117 0.012 0.000 1.323 844 I CA 0.501 61.806 61.300 0.009 0.000 1.218 844 I CB 0.750 38.755 38.000 0.007 0.000 1.233 844 I HN 0.095 8.310 8.210 0.008 0.000 0.430 845 L N 3.017 124.249 121.223 0.014 0.000 2.433 845 L HA 0.484 4.837 4.340 0.023 0.000 0.256 845 L C -2.679 174.204 176.870 0.022 0.000 1.063 845 L CA -3.038 51.814 54.840 0.020 0.000 0.922 845 L CB 1.071 43.140 42.059 0.018 0.000 1.238 845 L HN -0.548 8.031 8.230 0.012 -0.342 0.466 846 P HA 0.156 4.586 4.420 0.016 0.000 0.264 846 P C 0.397 177.713 177.300 0.026 0.000 1.179 846 P CA -0.002 63.111 63.100 0.021 0.000 0.763 846 P CB 1.077 32.788 31.700 0.019 0.000 0.806 847 S N 4.423 120.136 115.700 0.022 0.000 2.374 847 S HA -0.492 3.993 4.470 0.026 0.000 0.227 847 S C 1.792 176.412 174.600 0.033 0.000 1.037 847 S CA 3.297 61.512 58.200 0.025 0.000 1.024 847 S CB -0.130 63.081 63.200 0.018 0.000 0.861 847 S HN 0.360 8.680 8.310 0.017 0.000 0.456 848 D N 1.189 121.606 120.400 0.028 0.000 2.117 848 D HA -0.162 4.494 4.640 0.027 0.000 0.197 848 D C 2.231 178.564 176.300 0.055 0.000 0.987 848 D CA 2.837 56.853 54.000 0.028 0.000 0.829 848 D CB -0.094 40.710 40.800 0.007 0.000 0.961 848 D HN 0.208 8.590 8.370 0.021 0.000 0.460 849 I N -0.039 120.571 120.570 0.066 0.000 2.406 849 I HA -0.344 3.923 4.170 0.161 0.000 0.249 849 I C 1.529 177.730 176.117 0.140 0.000 1.122 849 I CA 2.078 63.450 61.300 0.120 0.000 1.431 849 I CB 0.246 38.302 38.000 0.093 0.000 1.087 849 I HN -0.716 7.523 8.210 0.047 0.000 0.424 850 M N 0.976 120.626 119.600 0.084 0.000 2.082 850 M HA -0.647 3.863 4.480 0.050 0.000 0.258 850 M C 1.380 177.723 176.300 0.072 0.000 1.071 850 M CA 4.494 59.830 55.300 0.061 0.000 1.103 850 M CB -0.110 32.512 32.600 0.038 0.000 1.307 850 M HN 0.395 8.618 8.290 0.064 0.105 0.409 851 D N -1.123 119.327 120.400 0.083 0.000 2.133 851 D HA -0.365 4.309 4.640 0.058 0.000 0.195 851 D C 1.901 178.286 176.300 0.142 0.000 0.997 851 D CA 4.224 58.277 54.000 0.088 0.000 0.840 851 D CB -0.214 40.633 40.800 0.077 0.000 0.947 851 D HN -0.207 8.207 8.370 0.073 0.000 0.452 852 F N -0.415 119.535 119.950 -0.000 0.000 2.134 852 F HA -0.240 4.287 4.527 -0.000 0.000 0.299 852 F C 1.179 176.979 175.800 -0.000 0.000 1.097 852 F CA 2.455 60.455 58.000 -0.000 0.000 1.264 852 F CB 0.125 39.125 39.000 -0.000 0.000 1.001 852 F HN -0.896 7.563 8.300 0.286 0.013 0.479 853 V N -0.832 119.022 119.914 -0.100 0.000 2.453 853 V HA -0.566 3.327 4.120 -0.379 0.000 0.247 853 V C 1.974 177.997 176.094 -0.119 0.000 1.048 853 V CA 4.293 66.475 62.300 -0.197 0.000 1.049 853 V CB -0.153 31.613 31.823 -0.096 0.000 0.672 853 V HN -0.518 7.719 8.190 0.078 0.000 0.457 854 L N -0.550 120.646 121.223 -0.044 0.000 2.083 854 L HA -0.298 4.023 4.340 -0.033 0.000 0.209 854 L C 2.264 179.115 176.870 -0.032 0.000 1.083 854 L CA 2.918 57.742 54.840 -0.027 0.000 0.752 854 L CB -0.682 41.377 42.059 0.000 0.000 0.899 854 L HN 0.432 8.550 8.230 -0.008 0.107 0.433 855 K N -1.289 119.097 120.400 -0.025 0.000 2.057 855 K HA -0.270 4.047 4.320 -0.004 0.000 0.206 855 K C 1.749 178.319 176.600 -0.050 0.000 1.050 855 K CA 2.545 58.823 56.287 -0.015 0.000 0.935 855 K CB 0.212 32.732 32.500 0.033 0.000 0.715 855 K HN -0.016 8.230 8.250 -0.007 0.000 0.439 856 N N -3.343 115.287 118.700 -0.116 0.000 2.290 856 N HA -0.065 4.619 4.740 -0.093 0.000 0.179 856 N C 1.438 176.885 175.510 -0.106 0.000 1.016 856 N CA 2.415 55.381 53.050 -0.140 0.000 0.871 856 N CB 0.836 39.153 38.487 -0.284 0.000 0.987 856 N HN -0.629 7.654 8.380 -0.163 0.000 0.431 857 T N -0.255 114.237 114.554 -0.104 0.000 2.985 857 T HA 0.168 4.470 4.350 -0.079 0.000 0.266 857 T C -0.811 173.860 174.700 -0.050 0.000 1.076 857 T CA 1.040 63.093 62.100 -0.077 0.000 1.135 857 T CB -0.542 68.281 68.868 -0.075 0.000 0.890 857 T HN -0.613 7.556 8.240 -0.119 0.000 0.480 858 P HA 0.196 4.602 4.420 -0.024 0.000 0.272 858 P C -1.439 175.847 177.300 -0.024 0.000 1.248 858 P CA -0.118 62.966 63.100 -0.027 0.000 0.799 858 P CB 0.484 32.172 31.700 -0.021 0.000 0.997 859 S N -0.992 114.698 115.700 -0.017 0.000 2.569 859 S HA 0.128 4.589 4.470 -0.015 0.000 0.280 859 S C -1.622 172.971 174.600 -0.010 0.000 1.111 859 S CA -0.425 57.766 58.200 -0.014 0.000 0.887 859 S CB 0.366 63.558 63.200 -0.014 0.000 1.095 859 S HN -0.123 8.178 8.310 -0.016 0.000 0.476 860 M N 2.306 121.901 119.600 -0.008 0.000 2.683 860 M HA 0.376 4.853 4.480 -0.006 0.000 0.274 860 M C -1.775 174.522 176.300 -0.005 0.000 1.272 860 M CA -0.528 54.768 55.300 -0.006 0.000 0.833 860 M CB 2.941 35.538 32.600 -0.005 0.000 1.708 860 M HN 0.442 8.727 8.290 -0.009 0.000 0.463 861 Q N -0.208 119.590 119.800 -0.004 0.000 2.544 861 Q HA 0.363 4.701 4.340 -0.003 0.000 0.291 861 Q C -1.746 174.253 176.000 -0.002 0.000 1.068 861 Q CA -0.610 55.191 55.803 -0.003 0.000 0.785 861 Q CB 2.447 31.183 28.738 -0.003 0.000 1.481 861 Q HN 0.328 8.595 8.270 -0.003 0.000 0.430 862 A N 0.717 123.536 122.820 -0.002 0.000 2.594 862 A HA 0.925 5.244 4.320 -0.001 0.000 0.291 862 A C -1.922 175.661 177.584 -0.001 0.000 1.105 862 A CA -0.524 51.513 52.037 -0.001 0.000 0.694 862 A CB 1.713 20.713 19.000 -0.001 0.000 1.291 862 A HN 0.573 8.722 8.150 -0.002 0.000 0.410 863 L N -3.509 117.713 121.223 -0.001 0.000 2.630 863 L HA 1.007 5.347 4.340 -0.001 0.000 0.258 863 L C -0.514 176.356 176.870 -0.000 0.000 1.072 863 L CA -0.559 54.281 54.840 -0.001 0.000 0.885 863 L CB 2.428 44.487 42.059 -0.001 0.000 1.502 863 L HN 0.966 9.195 8.230 -0.000 0.000 0.406 864 G N -0.948 107.852 108.800 -0.000 0.000 5.371 864 G HA2 0.043 4.003 3.960 0.000 0.000 0.208 864 G HA3 0.043 4.003 3.960 0.000 0.000 0.208 864 G C -0.637 174.263 174.900 -0.000 0.000 0.815 864 G CA 0.262 45.362 45.100 -0.000 0.000 0.735 864 G HN 0.657 8.946 8.290 -0.000 0.000 0.284 865 E N -0.872 119.328 120.200 -0.000 0.000 2.410 865 E HA 0.096 4.446 4.350 -0.000 0.000 0.255 865 E C -0.904 175.696 176.600 -0.000 0.000 1.194 865 E CA -0.246 56.154 56.400 -0.000 0.000 0.955 865 E CB 0.811 30.511 29.700 -0.000 0.000 0.988 865 E HN -0.208 8.152 8.360 -0.000 0.000 0.461 866 S N -0.248 115.452 115.700 -0.000 0.000 2.536 866 S HA 0.272 4.742 4.470 -0.000 0.000 0.271 866 S C -0.893 173.707 174.600 -0.000 0.000 1.134 866 S CA -2.488 55.712 58.200 -0.000 0.000 0.897 866 S CB 1.070 64.270 63.200 0.000 0.000 1.094 866 S HN -0.042 8.267 8.310 -0.000 0.000 0.473 867 P HA 0.243 4.663 4.420 -0.000 0.000 0.241 867 P C -0.428 176.872 177.300 -0.000 0.000 1.191 867 P CA 0.149 63.249 63.100 -0.000 0.000 0.771 867 P CB 0.258 31.958 31.700 -0.000 0.000 0.929 868 E N 1.562 121.762 120.200 -0.000 0.000 2.415 868 E HA -0.055 4.295 4.350 0.000 0.000 0.262 868 E C -0.791 175.809 176.600 -0.000 0.000 1.038 868 E CA 0.759 57.159 56.400 0.000 0.000 0.921 868 E CB 0.618 30.318 29.700 0.000 0.000 0.950 868 E HN -0.527 7.772 8.360 0.000 0.062 0.438 869 S N 0.000 115.700 115.700 0.000 0.000 2.498 869 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 869 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 869 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 869 S HN 0.000 8.310 8.310 0.000 0.000 0.517